[2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium)

C120H147F8O24S3+3 — CID 160787782

IUPAC[2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium)
SMILESCC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(CO)(C3)C2.CCOC(C)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H30F2O7.C20H30F2O6.C19H28F2O5.2C18H13OS.C14H20F2O3.C10H13OS/c1-19(2,3)30-18(26)28-11-21-7-12-5-13(8-21)16(14(6-12)9-21)29-15(24)10-27-17(25)20(4,22)23;1-4-25-12(2)27-11-20-7-13-5-14(8-20)17(15(6-13)9-20)28-16(23)10-26-18(24)19(3,21)22;1-17(2,3)26-16(23)24-10-19-7-11-5-12(8-19)14(13(6-11)9-19)25-15(22)18(4,20)21;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-13(15,16)12(18)19-11-9-2-8-3-10(11)6-14(4-8,5-9)7-17;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h12-14,16H,5-11H2,1-4H3;12-15,17H,4-11H2,1-3H3;11-14H,5-10H2,1-4H3;2*1-13H;8-11,17H,2-7H2,1H3;1-5H,6-9H2/q;;;2*+1;;+1
InChIKeySBKYTHQQRPBODS-UHFFFAOYSA-N
MW2221.66 g/mol
LogP25.37
Rot. Bonds25

About [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium)

[2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium) (PubChem CID 160787782) has the molecular formula C120H147F8O24S3+3 and a molecular weight of 2221.66 g/mol. Its IUPAC name is [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium).

Molecular Properties

Compound Name[2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium)
PubChem CID160787782
Molecular FormulaC120H147F8O24S3+3
Molecular Weight2221.66 g/mol
Exact Mass2219.93
IUPAC Name[2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium)
SMILESCC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(CO)(C3)C2.CCOC(C)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H30F2O7.C20H30F2O6.C19H28F2O5.2C18H13OS.C14H20F2O3.C10H13OS/c1-19(2,3)30-18(26)28-11-21-7-12-5-13(8-21)16(14(6-12)9-21)29-15(24)10-27-17(25)20(4,22)23;1-4-25-12(2)27-11-20-7-13-5-14(8-20)17(15(6-13)9-20)28-16(23)10-26-18(24)19(3,21)22;1-17(2,3)26-16(23)24-10-19-7-11-5-12(8-19)14(13(6-11)9-19)25-15(22)18(4,20)21;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-13(15,16)12(18)19-11-9-2-8-3-10(11)6-14(4-8,5-9)7-17;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h12-14,16H,5-11H2,1-4H3;12-15,17H,4-11H2,1-3H3;11-14H,5-10H2,1-4H3;2*1-13H;8-11,17H,2-7H2,1H3;1-5H,6-9H2/q;;;2*+1;;+1
InChIKeySBKYTHQQRPBODS-UHFFFAOYSA-N
XLogP25.37
TPSA295.24 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms155
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002221.66
LogP ≤ 525.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium) with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium)?
The IUPAC name of [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium) (CID 160787782) is [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium).
What is the SMILES notation for [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium)?
The canonical SMILES for [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium) is CC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(CO)(C3)C2.CCOC(C)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium)?
The InChIKey is SBKYTHQQRPBODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O7.C20H30F2O6.C19H28F2O5.2C18H13OS.C14H20F2O3.C10H13OS/c1-19(2,3)30-18(26)28-11-21-7-12-5-13(8-21)16(14(6-12)9-21)29-15(24)10-27-17(25)20(4,22)23;1-4-25-12(2)27-11-20-7-13-5-14(8-20)17(15(6-13)9-20)28-16(23)10-26-18(24)19(3,21)22;1-17(2,3)26-16(23)24-10-19-7-11-5-12(8-19)14(13(6-11)9-19)25-15(22)18(4,20)21;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-13(15,16)12(18)19-11-9-2-8-3-10(11)6-14(4-8,5-9)7-17;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h12-14,16H,5-11H2,1-4H3;12-15,17H,4-11H2,1-3H3;11-14H,5-10H2,1-4H3;2*1-13H;8-11,17H,2-7H2,1H3;1-5H,6-9H2/q;;;2*+1;;+1.
What are the key properties of [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium)?
[2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium) has a molecular weight of 2221.66 g/mol, XLogP of 25.37, 25 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(1-ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium) is sourced from PubChem (CID 160787782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).